Reconstruction of carbon atoms around a point defect of a graphene: A hybrid quantum/classical molecular-dynamics simulation

Journal of Physics Condensed Matter

Volumn 21, Issue 6, 2009, Pages

  Kowaki, Y ^a   Harada, A ^b   Shimojo, F ^c   Hoshino, K ^a  

^a HIROSHIMA UNIVERSITY   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^c KUMAMOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

DEFECT DENSITY; DEFECTS; DYNAMICS; POINT DEFECTS; SYSTEMS ENGINEERING;

AB-INITIO; ATOMIC CONFIGURATIONS; CARBON ATOMS; ELECTRON DENSITY DISTRIBUTIONS; GRAPHENE; MOLECULAR-DYNAMICS SIMULATIONS; TIME DEPENDENCES;

ATOMS;

EID: 63649094162     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/21/6/064202     Document Type: Article

References (11)

1. Kowaki Y, Harada A, Shimojo F and Hoshino K 2007 J. Phys.: Condens. Matter 19 436224
2. Marks N A 2001 Phys. Rev. B 63 035401
3. Ajayan P M, Ravikumar V and Charlier J-C 1998 Phys. Rev. Lett. 81 1437
4. Lu A J and Pan B C 2004 Phys. Rev. Lett. 92 105504
5. Ogata S, Shimojo F, Nakano A, Vashishta P and Kalia R K 2001 Comput. Phys. Commun. 149 30
6. Harada A, Shimojo F and Hoshino K 2003 J. Phys. Soc. Japan 72 822
7. Harada A, Shimojo F and Hoshino K 2007 J. Phys.: Condens. Matter 19 365209
8. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
9. Kresse G and Hafner J 1994 Phys. Rev. B 49 14251
10. Shimojo F, Zempo Y, Hoshino K and Watabe M 1995 Phys. Rev. B 52 9320
11. Vanderbilt D 1990 Phys. Rev. B 41 7892